[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate

C22H27ClN2O7S — CID 42965162

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1OC
InChIInChI=1S/C22H27ClN2O7S/c1-5-6-11-31-18-10-7-15(12-19(18)30-4)22(27)32-14-21(26)24-16-8-9-17(23)20(13-16)33(28,29)25(2)3/h7-10,12-13H,5-6,11,14H2,1-4H3,(H,24,26)
InChIKeyZIWJZHRTNILYKJ-UHFFFAOYSA-N
MW498.99 g/mol
LogP3.57
Rot. Bonds11

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate (PubChem CID 42965162) has the molecular formula C22H27ClN2O7S and a molecular weight of 498.99 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
PubChem CID42965162
Molecular FormulaC22H27ClN2O7S
Molecular Weight498.99 g/mol
Exact Mass498.12
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1OC
InChIInChI=1S/C22H27ClN2O7S/c1-5-6-11-31-18-10-7-15(12-19(18)30-4)22(27)32-14-21(26)24-16-8-9-17(23)20(13-16)33(28,29)25(2)3/h7-10,12-13H,5-6,11,14H2,1-4H3,(H,24,26)
InChIKeyZIWJZHRTNILYKJ-UHFFFAOYSA-N
XLogP3.57
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate
CID 4658529
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46626719
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 42014793
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513385
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501429
[2-(3-chloroanilino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2600330
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 3907126
[2-(butylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973340
[2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973554
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313740
[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738423
[2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973222

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate (CID 42965162) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1OC.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The InChIKey is ZIWJZHRTNILYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O7S/c1-5-6-11-31-18-10-7-15(12-19(18)30-4)22(27)32-14-21(26)24-16-8-9-17(23)20(13-16)33(28,29)25(2)3/h7-10,12-13H,5-6,11,14H2,1-4H3,(H,24,26).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate has a molecular weight of 498.99 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate is sourced from PubChem (CID 42965162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).